N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide

C24H25N9OS — CID 176869036

IUPACN-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide
SMILESC#Cc1cnc(C2=CCN(c3nc4c(c(NC5(/C(=N/C)NC#N)CCC5)n3)S(=O)CC4)CC2)nc1
InChIInChI=1S/C24H25N9OS/c1-3-16-13-27-20(28-14-16)17-5-10-33(11-6-17)23-30-18-7-12-35(34)19(18)21(31-23)32-24(8-4-9-24)22(26-2)29-15-25/h1,5,13-14H,4,6-12H2,2H3,(H,26,29)(H,30,31,32)
InChIKeyDBRBRIKZLZVMFB-UHFFFAOYSA-N
MW487.59 g/mol
LogP1.64
Rot. Bonds5

About N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide

N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide (PubChem CID 176869036) has the molecular formula C24H25N9OS and a molecular weight of 487.59 g/mol. Its IUPAC name is N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide
PubChem CID176869036
Molecular FormulaC24H25N9OS
Molecular Weight487.59 g/mol
Exact Mass487.19
IUPAC NameN-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide
SMILESC#Cc1cnc(C2=CCN(c3nc4c(c(NC5(/C(=N/C)NC#N)CCC5)n3)S(=O)CC4)CC2)nc1
InChIInChI=1S/C24H25N9OS/c1-3-16-13-27-20(28-14-16)17-5-10-33(11-6-17)23-30-18-7-12-35(34)19(18)21(31-23)32-24(8-4-9-24)22(26-2)29-15-25/h1,5,13-14H,4,6-12H2,2H3,(H,26,29)(H,30,31,32)
InChIKeyDBRBRIKZLZVMFB-UHFFFAOYSA-N
XLogP1.64
TPSA132.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide with MolForge

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Related Compounds

2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine
CID 176866861
[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-(2,2,2-trichloroacetyl)carbamate
CID 176869277
2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 176868466
tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate
CID 176867442
[1-[[2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-methylcarbamate
CID 176868862
3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile
CID 176866913
3-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]-1,3-oxazolidin-2-one
CID 176868853
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate
CID 176867286
methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate
CID 176867786
2-N-[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine
CID 176868816
[1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol
CID 176868745
[2-[[(5R)-2-[4-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate
CID 176868845

Frequently Asked Questions

What is the IUPAC name of N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide?
The IUPAC name of N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide (CID 176869036) is N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide.
What is the SMILES notation for N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide?
The canonical SMILES for N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide is C#Cc1cnc(C2=CCN(c3nc4c(c(NC5(/C(=N/C)NC#N)CCC5)n3)S(=O)CC4)CC2)nc1.
What is the InChIKey of N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide?
The InChIKey is DBRBRIKZLZVMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9OS/c1-3-16-13-27-20(28-14-16)17-5-10-33(11-6-17)23-30-18-7-12-35(34)19(18)21(31-23)32-24(8-4-9-24)22(26-2)29-15-25/h1,5,13-14H,4,6-12H2,2H3,(H,26,29)(H,30,31,32).
What are the key properties of N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide?
N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide has a molecular weight of 487.59 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-1-[[2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-N'-methylcyclobutane-1-carboximidamide is sourced from PubChem (CID 176869036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).